(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C22H23N3O5 — CID 7172513

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23N3O5/c1-22(2)8-12-17(13(26)9-22)16(11-5-6-14-15(7-11)30-10-29-14)18-19(23-12)24(3)21(28)25(4)20(18)27/h5-7,16,23H,8-10H2,1-4H3/t16-/m0/s1
InChIKeyUZDQDWICXSTZKD-INIZCTEOSA-N
MW409.44 g/mol
LogP2.01
Rot. Bonds1

About (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 7172513) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID7172513
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23N3O5/c1-22(2)8-12-17(13(26)9-22)16(11-5-6-14-15(7-11)30-10-29-14)18-19(23-12)24(3)21(28)25(4)20(18)27/h5-7,16,23H,8-10H2,1-4H3/t16-/m0/s1
InChIKeyUZDQDWICXSTZKD-INIZCTEOSA-N
XLogP2.01
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172499
(5R)-1,3,8,8-tetramethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172524
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7172507
5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045364
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1085042
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
CID 177433699
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 7172513) is (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is UZDQDWICXSTZKD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-22(2)8-12-17(13(26)9-22)16(11-5-6-14-15(7-11)30-10-29-14)18-19(23-12)24(3)21(28)25(4)20(18)27/h5-7,16,23H,8-10H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 409.44 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 7172513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).